1-(1H-indazol-5-yl)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one

• ChemBase ID: 487869
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(=O)CN(C(=O)[C@@H]2NCc3c(C2)cccc3)CC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C21H21N5O2/c27-20-13-25(21(28)19-10-14-3-1-2-4-15(14)11-22-19)7-8-26(20)17-5-6-18-16(9-17)12-23-24-18/h1-6,9,12,19,22H,7-8,10-11,13H2,(H,23,24)/t19-/m1/s1
• InChIKey: NCVNEKNWZFVLLU-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-5-yl)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-(1H-indazol-5-yl)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
• Synonyms: 1-(1H-indazol-5-yl)-4-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.158726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2443011
• LogD (pH = 7.4): 0.4171333
• Log P: 0.8297205
• Molar Refractivity: 105.585 cm^3
• Polarizability: 41.432514 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.99
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2